CID 45270176

Chembl550805

Structural Information

Molecular Formula
C17H14N4O2
SMILES
CC1=CC(=C2C=C3C(=CC2=N1)OCO3)N/N=C/C4=CC=NC=C4
InChI
InChI=1S/C17H14N4O2/c1-11-6-15(21-19-9-12-2-4-18-5-3-12)13-7-16-17(23-10-22-16)8-14(13)20-11/h2-9H,10H2,1H3,(H,20,21)/b19-9+
InChIKey
LYQSKXRYHJDJHK-DJKKODMXSA-N
Compound name
6-methyl-N-[(E)-pyridin-4-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.11166 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11894 169.0
[M+Na]+ 329.10088 178.0
[M-H]- 305.10438 177.7
[M+NH4]+ 324.14548 182.2
[M+K]+ 345.07482 175.1
[M+H-H2O]+ 289.10892 159.2
[M+HCOO]- 351.10986 190.7
[M+CH3COO]- 365.12551 180.9
[M+Na-2H]- 327.08633 177.8
[M]+ 306.11111 171.9
[M]- 306.11221 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.